Grundinformationen
- CAS
3031-66-1- Standard-SMILES
CC(O)C#CC(C)O- InChIKey
KDOWHHULNTXTNS-UHFFFAOYSA-N- Summenformel
- C6H10O2
- Durchschnittliche Molmasse
- 114,14 g/mol
- Monoisotopische Masse
- 114,06807956
Namen und Bezeichner
- Bevorzugter Name
- 3-Hexyne-2,5-diol
- IUPAC
- hex-3-yne-2,5-diol
- Lokaler Name
- Hex-3-in-2,5-diol
- Englischer Name
- 3-Hexyn-2,5-diol
- Summenformel
- C6H10O2
- Molmasse
- 114.14
Namen und Synonyme
3-HEXYNE-2,5-DIOLhex-3-yne-2,5-diol3031-66-13-Hexyn-2,5-diol3-Hexyne-3,5-diolNSC 409184DTXSID3044910EINECS 221-209-5UNII-538TMM2U3GBRN 1720667538TMM2U3GNSC-409184
Weitere Namen anzeigen
NISTC30316613-Hexin-2,5-diol2,5- hexyne diolHx-3-yne-2,5-diol3-Hexyne-2,5-diol>3-hexyne-2.5-diol(HD)
J49.444EDTXCID1024910EC 221-209-53-01-00-02271 (Beilstein Handbook Reference)RefChem:94045221-209-5KDOWHHULNTXTNS-UHFFFAOYSA-NHexyne-3-diol-2,5
Datenbank-Bezeichner
- CAS
3031-66-1- PubChem CID
- 18198
- DTXSID
DTXSID3044910- ChEMBL
CHEMBL3187998- UNII
- 538TMM2U3G
- EC Number
- 221-209-5
- Nikkaji
- J49.444E
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- -0,3
- Polarare Oberfläche (TPSA)
- 40,5 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 8
- Formalladung
- 0
- Komplexität
- 105
Experimentelle und physikochemische Eigenschaften
Physical DescriptionLiquid; Liquid; Other Solid
Kovats Retention Index161.4
Physikochemische Eigenschaften
- Schmelzpunkt
- 42 °C · 42 °C(lit.)
- Siedepunkt
- 121 °C15 · 121 °C15 mm Hg(lit.)
- Dichte
- 1.009 g/mL · 1.009 g/mL at 25 °C(lit.)
- Dampfdruck
- 0.1 Pa · 0.1Pa at 20℃
- Brechungsindex
- 20 · n20/D 1.473(lit.)
- Flammpunkt
- 230 °F · >230 °F
- storage temp.
- 2 · 2-8°C
- Löslichkeit
- Chloroform (Slightly), Methanol (Slightly)
- Aggregatzustand
- Oil
- pka
- 12.8 · 12.80±0.20(Predicted)
- Farbe
- Pale Yellow
- BRN
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Danger
H300 (12.7%): Fatal if swallowed [Danger Acute toxicity, oral]；H301 (86.8%): Toxic if swallowed [Danger Acute toxicity, oral]；H315 (65.5%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (65%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H318 (84.8%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H319 (15.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H373 (65%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]；H411 (65%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P260, P261, P264, P264+P265, P270, P272, P273, P280, P301+P316, P302+P352, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P391, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 197 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Gefahrenhinweise
Regulatory Information
Chemical: 3-Hexyne-2,5-diol
3-Hexyne-2,5-diol is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 3-Hexyne-2,5-diol are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 26-03-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/12361
3-Hexyne-2,5-diol: Does not have an individual approval but may be used under an appropriate group standard
Chemie und Industrie
Verwendung und Herstellung
U.S. Production2023: 50,000 - <250,000 lb；2022: 100,000 - <250,000 lb；2021: 250,000 - <400,000 lb；2020: 250,000 - <400,000 lb
Industry UsesChelating agent；Etching agent；Brightener；Plating agent
General Manufacturing Information
All Other Chemical Product and Preparation Manufacturing；Paint and Coating Manufacturing；Primary Metal Manufacturing
3-Hexyne-2,5-diol: ACTIVE
Anwendungen
Beschreibung3-Hexyne-2,5-diol is a more or less solid yellow mass of crystals depending on the relative content of the meso form. It is miscible with water and polar solvents. 3-Hexyne-2,5-diol is produced by BASF from acetylene and acetaldehyde by the Reppe ethynylation method.
Verwenden3-Hexyne-2,5-diol is used in the synthesis of hyperbrancehed poly([1,2,3]-triazoles. Also used in the synthesis of pyrazoles and thiopyrazoles.
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